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| CAS No.: | 611-01-8 |
|---|---|
| Name: | 2,4-Dimethylbenzoic acid |
| Article Data: | 122 |
| Molecular Structure: | |
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| Formula: | C9H10O2 |
| Molecular Weight: | 150.177 |
| Synonyms: | Benzoic acid, 2,4-dimethyl-;2,4-dimethylbenzoate;4-Carboxy-1,3-dimethylbenzene; |
| EINECS: | 210-246-2 |
| Density: | 1.116 g/cm3 |
| Melting Point: | 123-127 °C |
| Boiling Point: | 268.8 °C at 760 mmHg |
| Flash Point: | 131.3 °C |
| Solubility: | 0.16g/L(25 oC) |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 2.00160 |
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Specification
The IUPAC name of Benzoic acid, 2,4-dimethyl- is 2,4-dimethylbenzoic acid. With the CAS registry number 611-01-8, it is also named as 4-Carboxy-1,3-dimethylbenzene. The product's categories are carboxylic acid; aromatic carboxylic acids, amides, anilides, anhydrides & salts; organic acids. It is white crystalline powder which should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): -0.07; (5)ACD/BCF (pH 5.5): 3.79; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 37.79; (8)ACD/KOC (pH 7.4): 1.06; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.549; (13)Molar Refractivity: 42.83 cm3; (14)Molar Volume: 134.5 cm3; (15)Polarizability: 16.98×10-24 cm3; (16)Surface Tension: 43.1 dyne/cm; (17)Enthalpy of Vaporization: 53.55 kJ/mol; (18)Vapour Pressure: 0.00372 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 3; (21)Exact Mass: 150.06808; (22)MonoIsotopic Mass: 150.06808; (23)Topological Polar Surface Area: 37.3; (24)Heavy Atom Count: 11; (25)Complexity: 154.
Preparation of Benzoic acid, 2,4-dimethyl-: It can be obtained by 1-(2,4-dimethyl-phenyl)-ethanone. This reaction needs reagent potassium hydroxide at temperature of 225 - 250 °C.
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Uses of Benzoic acid, 2,4-dimethyl-: It is used in organic synthesis. And this chemical is also used as pesticide and pharmaceutical intermediates. In addition, it can react with methanol to get 2,4-dimethyl-benzoic acid methyl ester. This reaction needs reagent conc. H2SO4 by heating. The reaction time is 50 hours. The yield is 98.5 %.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1ccc(cc1C)C
2. InChI:InChI=1/C9H10O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3,(H,10,11)
3. InChIKey:BKYWPNROPGQIFZ-UHFFFAOYAS